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PUBCHEM-ZINC05359550

 MMsINC code: MMs03248119
Type: Neutral
Formula: C21H18O4S
SMILES:   S1(OC(c2c1cccc2)(c1ccc(OC)cc1)c1ccc(OC)cc1)=O
InChI:   InChI=1/C21H18O4S/c1-23-17-11-7-15(8-12-17)21(16-9-13-18(24-2)14-10-16)19-5-3-4-6-20(19)26(22)25-21/h3-14H,1-2H3/t26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -5.68857  SlogP: 4.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27451  Sterimol/B1: 2.25936  Sterimol/B2: 3.5831  Sterimol/B3: 5.41503
  Sterimol/B4: 9.81388  Sterimol/L: 14.5021 
 
 Surface and Volume Properties
  Accessible surface: 585.636  Positive charged surface: 391.219  Negative charged surface: 194.416  Volume: 333.75
  Hydrophobic surface: 509.516  Hydrophilic surface: 76.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.